(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

C21H16O4S — CID 6317829

IUPAC(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1ccc(COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1
InChIInChI=1S/C21H16O4S/c1-23-15-6-4-14(5-7-15)13-24-16-8-9-18-19(11-16)25-20(21(18)22)12-17-3-2-10-26-17/h2-12H,13H2,1H3/b20-12-
InChIKeyLQQUHURKLTYFFJ-NDENLUEZSA-N
MW364.42 g/mol
LogP4.95
Rot. Bonds5

About (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 6317829) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID6317829
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1ccc(COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1
InChIInChI=1S/C21H16O4S/c1-23-15-6-4-14(5-7-15)13-24-16-8-9-18-19(11-16)25-20(21(18)22)12-17-3-2-10-26-17/h2-12H,13H2,1H3/b20-12-
InChIKeyLQQUHURKLTYFFJ-NDENLUEZSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 4899910
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6317826
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 5266521
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 2027249
[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
CID 6315105

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (CID 6317829) is (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is COc1ccc(COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1.
What is the InChIKey of (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is LQQUHURKLTYFFJ-NDENLUEZSA-N. The full InChI is InChI=1S/C21H16O4S/c1-23-15-6-4-14(5-7-15)13-24-16-8-9-18-19(11-16)25-20(21(18)22)12-17-3-2-10-26-17/h2-12H,13H2,1H3/b20-12-.
What are the key properties of (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 364.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 6317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).